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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)/6-311G**
Scale factor How many Source
Molecules Vibrations
0.965 ± 0.023 47 148 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiH Lithium Hydride 1 Σ 1410 1405 0.997 1 1
Li2 Lithium diatomic 1 Σg 348 351 1.011 2 2
NaH sodium hydride 1 Σ 1151 1172 1.019 3 3
Na2 Sodium diatomic 1 Σg 153 159 1.038 4 4
BH Boron monohydride 1 Σ 2343 2367 1.010 5 5
AlH aluminum monohydride 1 Σ 1713 1682 0.982 6 6
C2 Carbon diatomic 1 Σg 1830 1855 1.014 7 7
N2 Nitrogen diatomic 1 Σg 2340 2359 1.008 8 8
PN Phosphorus mononitride 1 Σ 1329 1337 1.006 9 9
P2 Phosphorus diatomic 1 Σg 766 781 1.019 10 10
CO Carbon monoxide 1 Σ 2165 2170 1.002 11 11
MgO magnesium oxide 1 Σ 745 785 1.053 12 12
SiO Silicon monoxide 1 Σ 1227 1242 1.012 13 13
BeS beryllium sulfide 1 Σ 985 998 1.013 14 14
CS carbon monosulfide 1 Σ 1281 1285 1.003 15 15
MgS magnesium sulfide 1 Σ 520 529 1.017 16 16
SiS silicon monosulfide 1 Σ 738 750 1.016 17 17
HF Hydrogen fluoride 1 Σ 4238 4138 0.976 18 18
LiF lithium fluoride 1 Σ 961 911 0.948 19 19
F2 Fluorine diatomic 1 Σg 771 917 1.189 20 20
NaF sodium fluoride 1 Σ 575 536 0.932 21 21
AlF Aluminum monofluoride 1 Σ 816 802 0.983 22 22
HCl Hydrogen chloride 1 Σ 3029 2991 0.987 23 23
BCl boron monochloride 1 Σ 860 840 0.977 24 24
ClF Chlorine monofluoride 1 Σ 687 783 1.140 25 25
Cl2 Chlorine diatomic 1 Σg 503 560 1.114 26 26
HCN Hydrogen cyanide 1 Σ 3452 3312 0.959 27 27
    2 Σ 2104 2089 0.993 27 28
    3 Π 748 712 0.952 27 29
H2O Water 1 A1 3879 3657 0.943 28 30
    2 A1 1682 1595 0.948 28 31
    3 B2 3973 3756 0.945 28 32
CO2 Carbon dioxide 1 Σg 1352 1333 0.986 29 33
    2 Σu 2419 2349 0.971 29 34
    3 Πu 660 667 1.010 29 35
H2S Hydrogen sulfide 1 A1 2749 2615 0.951 30 36
    2 A1 1219 1183 0.970 30 37
    3 B2 2766 2626 0.949 30 38
OCS Carbonyl sulfide 1 Σ 2102 2062 0.981 31 39
    2 Σ 871 859 0.986 31 40
    3 Π 508 520 1.024 31 41
SO2 Sulfur dioxide 1 A1 1116 1151 1.032 32 42
    2 A1 507 518 1.020 32 43
    3 B2 1323 1362 1.029 32 44
CS2 Carbon disulfide 1 Σg 670 658 0.982 33 45
    2 Σu 1565 1535 0.981 33 46
    3 Πu 369 397 1.077 33 47
HOF Hypofluorous acid 1 A' 3811 3537 0.928 34 48
    2 A' 1384 1393 1.006 34 49
    3 A' 855 886 1.037 34 50
HOCl hypochlorous acid 1 A' 3839 3609 0.940 35 51
    2 A' 1220 1239 1.016 35 52
    3 A' 665 724 1.089 35 53
ClCN chlorocyanogen 1 Σ 2241 2216 0.989 36 54
    2 Σ 737 744 1.009 36 55
    3 Π 359 378 1.053 36 56
C2H2 Acetylene 1 Σg 3518 3374 0.959 37 57
    2 Σg 1988 1974 0.993 37 58
    3 Σu 3423 3289 0.961 37 59
    4 Πg 525 612 1.167 37 60
    5 Πu 754 730 0.968 37 61
NH3 Ammonia 1 A1 3476 3337 0.960 38 62
    2 A1 1147 950 0.828 38 63
    3 E 3605 3444 0.955 38 64
    4 E 1672 1627 0.973 38 65
H2CO Formaldehyde 1 A1 2923 2782 0.952 39 66
    2 A1 1781 1746 0.980 39 67
    3 A1 1555 1500 0.965 39 68
    4 B1 1188 1167 0.982 39 69
    5 B2 2982 2843 0.953 39 70
    6 B2 1280 1249 0.976 39 71
BF3 Borane, trifluoro- 1 A1' 883 888 1.006 40 72
    2 A2" 708 691 0.977 40 73
    3 E' 1466 1449 0.988 40 74
    4 E' 485 480 0.990 40 75
AlF3 Aluminum trifluoride 1 A1' 700 690 0.986 41 76
    2 A2" 303 297 0.981 41 77
    3 E' 983 935 0.952 41 78
    4 E' 247 263 1.066 41 79
CH4 Methane 1 A1 3034 2917 0.961 42 80
    2 E 1564 1534 0.981 42 81
    3 T2 3155 3019 0.957 42 82
    4 T2 1358 1306 0.962 42 83
CH3Cl Methyl chloride 1 A1 3083 2966 0.962 43 84
    2 A1 1426 1355 0.950 43 85
    3 A1 754 732 0.971 43 86
    4 E 3182 3042 0.956 43 87
    5 E 1484 1455 0.980 43 88
    6 E 1050 1015 0.966 43 89
C2H4 Ethylene 1 Ag 3153 3026 0.960 44 90
    2 Ag 1664 1623 0.975 44 91
    3 Ag 1365 1342 0.983 44 92
    4 Au 1038 1023 0.986 44 93
    5 B1u 3136 2989 0.953 44 94
    6 B1u 1473 1444 0.980 44 95
    7 B2g 890 940 1.056 44 96
    8 B2u 3243 3105 0.957 44 97
    9 B2u 821 826 1.006 44 98
    10 B3g 3217 3086 0.959 44 99
    11 B3g 1230 1217 0.990 44 100
    12 B3u 949 949 1.001 44 101
C2H6 Ethane 1 A1g 3040 2954 0.972 45 102
    2 A1g 1444 1388 0.961 45 103
    3 A1g 1018 995 0.978 45 104
    4 A1u 326 289 0.887 45 105
    5 A2u 3037 2896 0.954 45 106
    6 A2u 1415 1379 0.974 45 107
    7 Eg 3099 2969 0.958 45 108
    8 Eg 1511 1468 0.971 45 109
    9 Eg 1235 1190 0.964 45 110
    10 Eu 3122 2985 0.956 45 111
    11 Eu 1516 1469 0.969 45 112
    12 Eu 826 822 0.995 45 113
C3H6 Cyclopropane 1 A1' 3151 3038 0.964 46 114
    2 A1' 1536 1479 0.963 46 115
    3 A1' 1219 1188 0.975 46 116
    4 A1" 1172 1126 0.961 46 117
    5 A2' 1094 1070 0.978 46 118
    6 A2" 3245 3103 0.956 46 119
    7 A2" 864 854 0.989 46 120
    8 E' 3140 3025 0.963 46 121
    9 E' 1483 1438 0.970 46 122
    10 E' 1086 1029 0.947 46 123
    11 E' 895 866 0.967 46 124
    12 E" 3225 3082 0.956 46 125
    13 E" 1226 1188 0.969 46 126
    14 E" 754 739 0.981 46 127
CH2CHCH3 Propene 1 A' 3228 3090 0.957 47 128
    2 A' 3147 3013 0.957 47 129
    3 A' 3135 2991 0.954 47 130
    4 A' 3114 2954 0.949 47 131
    5 A' 3029 2871 0.948 47 132
    6 A' 1690 1650 0.976 47 133
    7 A' 1507 1470 0.976 47 134
    8 A' 1456 1420 0.976 47 135
    9 A' 1416 1378 0.973 47 136
    10 A' 1314 1297 0.987 47 137
    11 A' 1191 1171 0.983 47 138
    12 A' 943 963 1.021 47 139
    13 A' 929 920 0.991 47 140
    14 A' 418 428 1.023 47 141
    15 A" 3091 2954 0.956 47 142
    16 A" 1490 1443 0.969 47 143
    17 A" 1066 1045 0.980 47 144
    18 A" 1000 991 0.991 47 145
    19 A" 888 912 1.027 47 146
    20 A" 570 578 1.014 47 147
    21 A" 191 174 0.911 47 148

How do we calculate the scaling factor? 2015 08 03 12:34

Histogram of vibrational frequency ratios

Ratios greater than 1.35 are in the 1.35 bin. Ratios less than 0.7 are in the 0.7 bin.

40 70 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1
0.70 0.75 0.80 0.85 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 1.35
Ratio of experimental frequency to calculated frequency